2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid

C19H18ClNO3S — CID 138658232

IUPAC2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C19H18ClNO3S/c1-10(2)11-4-5-12-15(8-11)21(9-16(22)23)17-13(18(12)24)6-7-14(20)19(17)25-3/h4-8,10H,9H2,1-3H3,(H,22,23)
InChIKeyCZCALMKHCXRSJF-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.74
Rot. Bonds4

About 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid

2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid (PubChem CID 138658232) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid
PubChem CID138658232
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C19H18ClNO3S/c1-10(2)11-4-5-12-15(8-11)21(9-16(22)23)17-13(18(12)24)6-7-14(20)19(17)25-3/h4-8,10H,9H2,1-3H3,(H,22,23)
InChIKeyCZCALMKHCXRSJF-UHFFFAOYSA-N
XLogP4.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid (CID 138658232) is 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid is CSc1c(Cl)ccc2c(=O)c3ccc(C(C)C)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid?
The InChIKey is CZCALMKHCXRSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-10(2)11-4-5-12-15(8-11)21(9-16(22)23)17-13(18(12)24)6-7-14(20)19(17)25-3/h4-8,10H,9H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid?
2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid has a molecular weight of 375.88 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanyl-9-oxo-6-propan-2-ylacridin-10-yl)acetic acid is sourced from PubChem (CID 138658232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).